(6R,7S)-3-(acetyloxymethyl)-7-[(2-benzylsulfinylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6R,7S)-3-(acetyloxymethyl)-7-[(2-benzylsulfinylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-(acetyloxymethyl)-7-[(2-benzylsulfinylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70584162) has the molecular formula C20H22N2O8S2 and a molecular weight of 482.54 g/mol. Its IUPAC name is (6R,7S)-3-(acetyloxymethyl)-7-[(2-benzylsulfinylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6R,7S)-3-(acetyloxymethyl)-7-[(2-benzylsulfinylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	70584162
Molecular Formula	C20H22N2O8S2
Molecular Weight	482.54 g/mol
Exact Mass	482.08
IUPAC Name	(6R,7S)-3-(acetyloxymethyl)-7-[(2-benzylsulfinylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	CO[C@@]1(NC(=O)CS(=O)Cc2ccccc2)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21
InChI	InChI=1S/C20H22N2O8S2/c1-12(23)30-8-14-9-31-19-20(29-2,18(27)22(19)16(14)17(25)26)21-15(24)11-32(28)10-13-6-4-3-5-7-13/h3-7,19H,8-11H2,1-2H3,(H,21,24)(H,25,26)/t19-,20+,32?/m1/s1
InChIKey	XHIJGAWVKDJMRE-WTSOJDPFSA-N
XLogP	0.21
TPSA	139.31 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-[(2-benzylsulfinylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-3-(acetyloxymethyl)-7-[(2-benzylsulfinylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70584162) is (6R,7S)-3-(acetyloxymethyl)-7-[(2-benzylsulfinylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-3-(acetyloxymethyl)-7-[(2-benzylsulfinylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-3-(acetyloxymethyl)-7-[(2-benzylsulfinylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(NC(=O)CS(=O)Cc2ccccc2)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21.

What is the InChIKey of (6R,7S)-3-(acetyloxymethyl)-7-[(2-benzylsulfinylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XHIJGAWVKDJMRE-WTSOJDPFSA-N. The full InChI is InChI=1S/C20H22N2O8S2/c1-12(23)30-8-14-9-31-19-20(29-2,18(27)22(19)16(14)17(25)26)21-15(24)11-32(28)10-13-6-4-3-5-7-13/h3-7,19H,8-11H2,1-2H3,(H,21,24)(H,25,26)/t19-,20+,32?/m1/s1.

What are the key properties of (6R,7S)-3-(acetyloxymethyl)-7-[(2-benzylsulfinylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-3-(acetyloxymethyl)-7-[(2-benzylsulfinylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 482.54 g/mol, XLogP of 0.21, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-(acetyloxymethyl)-7-[(2-benzylsulfinylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70584162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).